Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2#6991
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dyzheng wants to merge 27 commits intodeepmodeling:developfrom
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Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2#6991dyzheng wants to merge 27 commits intodeepmodeling:developfrom
dyzheng wants to merge 27 commits intodeepmodeling:developfrom
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mohanchen
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Mar 4, 2026
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Please move the parameter description update to the read_input_item_oputput.cpp source code file regenerate parameters.yaml and input-main.md. See also: https://abacus.deepmodeling.com/en/latest/CONTRIBUTING.html#how-to-regenerate
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ErjieWu
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Format of reference files in integration tests should be updated as well. LGTM. |
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Enable the previously commented-out H(R) matrix comparison in catch_properties.sh and regenerate all CSR reference files for scf_out_hsr, scf_out_hsr_spin4, and nscf_out_hsr_tr_rr to match the new CSR output format. Add missing hrs1_nao.csr.ref for nscf test. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
The CI build uses C++11 where std::make_unique is not available. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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…write_HS_R.cpp Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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Mar 20, 2026
…r handling - Add write-read round-trip consistency test for Output_HContainer/Read_HContainer - Add sparse threshold filtering, precision parameter, and nspin=2 tests - Add clear error message when HR files missing for init_chg=hr - Update CMakeLists.txt with new test targets Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
When all matrix elements of an R-vector are below sparse_threshold, Output_HContainer skipped writing that R-block entirely, but the file header still declared the full nR count from size_R_loop(). This caused csrFileReader to hit EOF when reading HR files with sparse R-blocks (e.g. init_chg=hr), while DM files were unaffected because all R-vectors had nonzero elements. Also made csr_reader more robust by skipping comment/empty lines instead of hardcoding 9 readLine() calls for the CSR format block. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
Resolve conflicts in write_HS_R.cpp and write_HS_sparse.cpp by keeping the refactored versions that removed the old output_HSR and save_HSR_sparse functions. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
mohanchen
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March 31, 2026 15:56
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